Gaussian 09 GINC-KIMIK2019 CBGUSER 000232159 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.16089999999997 0 1 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,7.3/rA:13SS3OO1CCCHHHHHH/rB:s1;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19095.inp" -scrdir="/scratch/" chk=000232159.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232159 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 5 5 5 6 6 7 7 7 2 6 3 4 5 6 7 8 9 10 11 12 13 2.1322 1.8141 1.6669 1.4419 1.4397 1.5302 1.5202 1.1189 1.1072 1.1068 1.1007 1.0998 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 3 2 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 11 11 12 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 4 5 6 7 8 7 8 8 5 9 10 9 10 10 11 12 13 12 13 13 97.0267 91.3931 108.5719 113.719 118.4335 108.8168 109.6922 101.3546 113.5984 111.3393 111.3108 108.6187 108.705 108.7267 111.9725 111.5897 107.1433 112.763 110.724 112.0164 106.0219 107.3574 107.6311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 2 2 2 1 4 2 2 2 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 6 6 6 3 3 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 4 5 9 10 5 5 6 7 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 13 -9.5572 106.0784 -11.416 -133.4828 110.1978 33.0984 -77.92 -46.9401 77.8905 -164.362 32.779 152.8346 -87.0666 -89.7238 30.3318 150.4307 143.6601 -96.2842 23.8146 -70.099 48.5068 168.6594 51.9194 170.5252 -69.3223 178.5505 -62.8437 57.3088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9208 LenC2= 1880 LenP2D= 6428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.22D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00519 0.01497 0.04330 0.04540 0.05134 0.05597 0.05796 0.06280 0.07675 0.10208 0.10908 0.11309 0.13386 0.14768 0.15099 0.15958 0.16099 0.16424 0.19353 0.21926 0.24539 0.28570 0.30370 0.32223 0.32681 0.32955 0.33235 0.33707 0.34070 0.34628 0.38230 0.78495 RFO step: Lambda=-2.09571335D-06. 1 2 3 0.00226919 0.00000293 0.00000000 0.00002841 0.00002828 0.00002828 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 4.68144 3.57091 3.52824 3.05662 2.82056 2.91875 2.90024 2.09410 2.08678 2.08026 2.08379 2.08393 2.08943 1.57181 1.55415 1.85856 1.94033 1.98935 1.87562 1.96725 1.76978 2.01482 1.89339 1.92577 1.92907 1.85176 1.89687 1.92857 1.92988 1.92601 1.94988 1.91632 1.91961 1.89260 1.89398 1.89020 0.03009 1.98182 -0.53273 -2.62396 1.58811 0.50613 -1.36720 -0.99558 1.24385 -2.98061 0.99604 3.04042 -1.10518 -1.21570 0.82868 2.96627 2.89644 -1.34236 0.79523 -1.24503 0.85541 2.93375 0.91948 3.01992 -1.18493 3.07354 -1.10921 0.96913 -0.00003 -0.00008 0.00044 -0.00096 0.00029 0.00005 0.00004 0.00008 0.00006 -0.00001 -0.00015 -0.00006 -0.00003 0.00008 0.00004 0.00002 0.00000 -0.00020 0.00006 -0.00003 -0.00008 -0.00002 -0.00002 0.00008 0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00005 0.00004 0.00005 0.00005 -0.00002 -0.00006 0.00005 0.00005 0.00009 0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 -0.00006 -0.00007 -0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00037 0.00050 -0.00004 -0.00046 0.00047 0.00077 0.00012 -0.00025 -0.00006 0.00003 0.00017 0.00008 0.00013 0.00010 0.00043 -0.00012 -0.00065 0.00002 0.00043 -0.00044 0.00038 0.00020 -0.00045 -0.00009 0.00095 -0.00027 0.00012 -0.00026 -0.00032 -0.00020 0.00000 -0.00030 -0.00035 0.00041 0.00017 0.00008 -0.00206 -0.00262 0.00288 0.00284 0.00315 0.00099 0.00102 0.00115 0.00142 0.00134 -0.00300 -0.00293 -0.00357 -0.00291 -0.00283 -0.00348 -0.00257 -0.00250 -0.00315 0.00042 0.00073 0.00044 0.00080 0.00111 0.00082 0.00027 0.00058 0.00028 -0.00050 -0.00089 0.00127 -0.00106 0.00075 -0.00036 0.00007 0.00030 0.00022 0.00001 -0.00053 -0.00019 -0.00012 0.00021 0.00025 0.00029 0.00024 -0.00054 0.00049 -0.00004 -0.00155 0.00043 -0.00018 0.00059 0.00015 0.00012 -0.00050 0.00002 0.00013 0.00008 -0.00007 -0.00006 0.00052 -0.00022 -0.00018 0.00000 0.00065 0.00100 -0.00047 -0.00065 -0.00054 -0.00123 -0.00166 0.00113 0.00204 0.00182 0.00013 0.00039 0.00058 -0.00054 -0.00029 -0.00009 -0.00149 -0.00124 -0.00104 0.00109 0.00073 0.00101 0.00209 0.00173 0.00200 0.00265 0.00229 0.00257 -0.00089 -0.00038 0.00122 -0.00152 0.00123 0.00043 0.00019 0.00005 0.00016 0.00004 -0.00036 -0.00011 0.00002 0.00041 0.00072 0.00016 -0.00043 -0.00047 0.00097 -0.00051 -0.00118 0.00062 -0.00066 0.00051 0.00122 -0.00019 -0.00042 -0.00027 -0.00021 -0.00011 -0.00006 -0.00036 0.00017 0.00019 0.00000 0.00008 -0.00139 -0.00160 0.00239 0.00217 0.00262 -0.00024 -0.00066 0.00223 0.00343 0.00312 -0.00287 -0.00253 -0.00300 -0.00346 -0.00312 -0.00359 -0.00407 -0.00373 -0.00420 0.00149 0.00144 0.00142 0.00291 0.00286 0.00284 0.00292 0.00287 0.00285 4.68056 3.57053 3.52946 3.05510 2.82178 2.91918 2.90043 2.09415 2.08694 2.08030 2.08343 2.08382 2.08945 1.57222 1.55487 1.85871 1.93990 1.98888 1.87659 1.96674 1.76860 2.01545 1.89274 1.92629 1.93029 1.85156 1.89645 1.92830 1.92966 1.92590 1.94982 1.91597 1.91978 1.89278 1.89398 1.89028 0.02870 1.98023 -0.53034 -2.62179 1.59073 0.50589 -1.36785 -0.99335 1.24729 -2.97749 0.99317 3.03789 -1.10817 -1.21916 0.82556 2.96268 2.89238 -1.34609 0.79103 -1.24354 0.85685 2.93517 0.92238 3.02278 -1.18209 3.07646 -1.10634 0.97198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000956 0.000146 0.007268 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 5 5 5 6 6 7 7 7 2 6 3 4 5 6 7 8 9 10 11 12 13 2.4773 1.8896 1.8671 1.6175 1.4926 1.5445 1.5347 1.1081 1.1043 1.1008 1.1027 1.1028 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 3 2 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 11 11 12 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 4 5 6 7 8 7 8 8 5 9 10 9 10 10 11 12 13 12 13 13 90.0582 89.0462 106.4874 111.1728 113.9816 107.4653 112.715 101.401 115.4408 108.4835 110.3386 110.5276 106.0978 108.6827 110.499 110.5737 110.3523 111.7202 109.7972 109.9856 108.4379 108.5172 108.3007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 2 2 2 1 4 2 2 2 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 6 6 6 3 3 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 4 5 9 10 5 5 6 7 8 1 9 10 1 9 10 1 9 10 11 12 13 11 12 13 11 12 1.7238 113.5501 -30.5232 -150.3418 90.992 28.9994 -78.3348 -57.0427 71.2674 -170.7766 57.0688 174.2033 -63.3219 -69.6547 47.4798 169.9546 165.9539 -76.9116 45.5633 -71.3352 49.0113 168.0912 52.6821 173.0285 -67.8915 176.1008 -63.5528 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,7.3/rA:13SS3OO1CCCHHHHHH/rB:s1;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.132202 0.000000 2.738166 1.666869 0.000000 2.929801 1.441899 2.605977 0.000000 2.721245 2.671431 1.439720 3.353338 0.000000 1.814102 2.963719 2.415703 3.793154 1.530237 0.000000 3.501520 3.294772 2.420514 3.316558 1.520217 2.552493 0.000000 3.641607 3.531198 1.989732 4.325654 1.118898 2.199920 2.190741 0.000000 2.409354 3.812754 3.347190 4.363543 2.198915 1.107153 2.654045 2.811554 0.000000 2.409399 3.607624 2.922616 4.669759 2.193855 1.106793 3.460667 2.383311 1.781342 0.000000 3.210704 3.081598 2.800328 2.739057 2.194863 2.790651 1.100687 3.125276 2.770395 3.857345 0.000000 4.318788 3.579103 2.604183 3.435748 2.168851 3.497200 1.099803 2.555372 3.731209 4.319596 1.757643 0.000000 4.155918 4.318158 3.376711 4.342995 2.181260 2.908555 1.094927 2.537125 2.635643 3.708451 1.769027 1.771414 0.000000 2.4476749 2.0153559 1.4299470 -9.95270 -9.90054 -7.85748 -7.70504 -5.87837 -5.87553 -5.86734 -5.72829 -5.72330 -5.71301 -1.06607 -0.98627 -0.77109 -0.74217 -0.65096 -0.59299 -0.55619 -0.47671 -0.44870 -0.44147 -0.41693 -0.41112 -0.38233 -0.35790 -0.35160 -0.32548 -0.32278 -0.28309 -0.27227 -0.23153 -0.22251 -0.08281 -0.04517 0.00115 0.04802 0.07276 0.09630 0.10590 0.11794 0.12912 0.16713 0.16955 0.19467 0.20372 0.24417 0.26617 0.28262 0.31155 0.31445 0.33121 0.35696 0.38339 0.40627 0.43195 0.45805 0.49072 0.50678 0.53321 0.57549 0.60721 0.62055 0.67574 0.68531 0.72695 0.77518 0.79935 0.86576 0.91112 0.91424 0.92623 1.01372 1.04531 1.09585 1.12072 1.21951 1.24329 1.47269 1.56636 4.94574 5.01513 5.07819 5.11593 5.13317 5.20990 7.18427 7.33127 22.42812 22.57810 22.61324 41.43722 41.48066 191.40369 191.57472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.25377 -88.09913 -18.80834 -18.77231 -9.99250 -9.95270 -9.90054 -7.85748 -7.70504 -5.87837 -5.87553 -5.86734 -5.72829 -5.72330 -5.71301 -1.06607 -0.98627 -0.77109 -0.74217 -0.65096 -0.59299 -0.55619 -0.47671 -0.44870 -0.44147 -0.41693 -0.41112 -0.38233 -0.35790 -0.35160 -0.32548 -0.32278 -0.28309 -0.27227 -0.23153 -0.22251 -0.08281 -0.04517 0.00115 0.04802 0.07276 0.09630 0.10590 0.11794 0.12912 0.16713 0.16955 0.19467 0.20372 0.24417 0.26617 0.28262 0.31155 0.31445 0.33121 0.35696 0.38339 0.40627 0.43195 0.45805 0.49072 0.50678 0.53321 0.57549 0.60721 0.62055 0.67574 0.68531 0.72695 0.77518 0.79935 0.86576 0.91112 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-0.31355 -0.02559 -0.38281 -0.09569 0.06705 -0.16702 -0.07493 -0.49754 -0.16958 0.04257 0.42787 0.51098 -0.05044 0.60959 -1.34520 0.14634 0.00596 1.06199 -0.65727 -1.39131 -1.62104 -0.79004 0.12255 0.29683 0.08833 -0.00787 0.06392 0.00930 0.00927 -0.04420 -0.04269 0.01229 -0.08673 -0.08339 0.05200 -0.13703 0.00428 0.00826 0.00207 -0.01709 -0.00002 0.00000 -0.00003 -0.00002 -0.00031 -0.00006 -0.00047 -0.00028 0.00000 0.00001 0.00006 -0.00011 -0.00003 0.00002 0.00004 0.00145 0.00367 0.02212 -0.04025 0.10824 -0.02613 -0.05032 -0.05416 -0.02096 -0.08460 0.04127 -0.05613 0.16380 0.09960 0.14985 -0.05106 0.04424 -0.05492 -0.04602 0.03084 0.02077 -0.01521 0.01961 0.03557 0.00693 -0.03832 0.00531 0.00268 -0.01905 -0.12168 -0.01742 0.03570 0.10477 0.08052 -0.03093 -0.00640 0.01389 -0.07398 0.03420 -0.03274 0.01580 0.03390 0.00977 -0.05900 -0.06886 -0.08832 0.01219 -0.05461 -0.04033 0.02034 -0.12581 0.14654 -0.18044 -0.00838 -0.01241 0.05089 0.00891 0.24980 0.05634 0.13805 -0.29193 0.68673 -1.03516 -0.32297 0.32439 0.50670 0.15966 0.05245 -0.00169 0.01546 -0.00228 0.00757 0.00047 -0.00227 0.02118 -0.01234 0.02179 -0.01406 0.00910 -0.00065 0.00320 0.00372 -0.00212 0.00013 0.00005 0.00025 0.00002 0.00028 -0.00021 0.00396 0.00198 0.00073 0.00013 -0.00039 0.00106 0.00030 -0.00001 0.00021 -0.00160 -0.00780 -0.01346 -0.01417 0.00542 -0.00877 -0.03641 -0.04315 0.00405 -0.05057 0.04780 -0.03800 0.09336 0.05716 0.11251 -0.04761 0.04693 -0.08001 -0.06355 0.09003 0.03472 0.00834 -0.02382 -0.03796 -0.09126 -0.43340 -0.23635 0.32246 0.35438 -0.95450 -0.37540 1.15895 1.82212 0.32861 -0.46236 -0.16862 -0.09265 -0.44579 -0.00441 0.41539 0.63944 -0.02551 0.56629 0.00263 -0.15496 -0.48808 0.13656 -0.25173 -0.28918 0.30392 -0.11516 0.27204 -0.65333 -0.11790 0.32561 -0.67169 0.23441 -1.29333 0.24523 -0.06765 0.74770 -1.12265 2.08906 0.78468 0.14423 -0.31946 -0.20659 -0.30840 -0.00373 -0.10879 -0.02169 -0.01767 -0.01384 0.00012 -0.15127 0.01968 -0.06934 0.09746 -0.12386 0.00661 -0.02055 -0.02918 0.00331 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74111 1.22726 0.97823 1.00804 1.08940 0.84869 1.79344 1.79685 1.80628 0.21179 0.21041 0.20963 0.63635 0.68252 0.79931 0.46936 0.57578 0.83026 0.74130 1.22695 0.98170 1.00258 1.18885 0.76480 1.79749 1.79537 1.79877 0.20979 0.20996 0.20938 0.70503 0.66856 0.71741 0.49918 0.31873 0.37671 1.13245 0.85924 0.94711 0.93281 0.98812 1.26973 1.16156 0.24377 0.49518 0.42778 1.13258 0.85905 0.96513 1.01345 1.21423 1.06212 1.11450 0.46924 0.33359 0.37973 1.17448 0.81408 0.75335 0.49143 0.78151 0.84777 0.91303 0.07859 0.00897 0.16906 1.17428 0.81418 0.72194 0.78200 0.82501 0.91905 0.93710 0.11366 0.16967 0.26559 1.17419 0.81436 0.72628 0.67877 0.92128 0.90620 0.91062 0.18368 0.18201 0.17620 0.50771 0.23486 0.50331 0.20829 0.50905 0.19982 0.50681 0.24386 0.50851 0.24013 0.51192 0.26874 3.0202 2.2154 -0.9376 3.8612 -51.9311 -59.7093 -60.0356 0.9513 2.3472 0.8443 5.2943 -2.4840 -2.8102 0.9513 2.3472 0.8443 15.6958 -2.5508 -16.6888 16.5953 -2.2578 -8.0859 8.2457 -0.5752 -12.0941 -2.8897 -541.7399 -456.3799 -215.3099 -11.7323 18.4212 -13.1218 -13.9762 21.0793 -26.3644 -176.2716 -123.9140 -112.3570 -2.6966 15.7484 -1.4882 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,6.1/rA:13S1SOO1CCCHHHHHH/rB:;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.477313 0.000000 3.077177 1.867063 0.000000 3.320813 1.617495 2.878147 0.000000 2.828998 2.824712 1.492575 3.557221 0.000000 1.889643 3.117265 2.448912 4.117261 1.544538 0.000000 3.400523 3.384051 2.520380 3.393944 1.534740 2.603387 0.000000 3.793495 3.721773 2.027234 4.520315 1.108149 2.167680 2.183037 0.000000 2.438721 4.082103 3.418760 4.861097 2.190798 1.104277 2.786365 2.625300 0.000000 2.472899 3.514690 2.726341 4.796498 2.189155 1.100824 3.536581 2.420901 1.810195 0.000000 2.974055 3.095345 2.896288 2.784247 2.196349 2.838182 1.102694 3.110054 3.016170 3.881895 0.000000 4.295504 3.674524 2.696549 3.447589 2.172089 3.536777 1.102768 2.540783 3.831115 4.349038 1.789197 0.000000 3.958762 4.410841 3.459785 4.431558 2.176678 2.927574 1.105681 2.493396 2.688769 3.852314 1.792455 1.790074 0.000000 2.1534992 1.7405293 1.2949483 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9208 LenC2= 1869 LenP2D= 6312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.02D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1063.53427758228 -1063.03846519094 0.495812391340 -1063.46011946815 -0.421654277208 -1063.78566921640 -0.325549748248 -1063.85049446364 -0.064825247240 -1063.85805722614 -0.007562762509 -1063.86127435251 -0.003217126366 -1063.86172101798 -0.000446665472 -1063.86175756925 -0.000036551266 -1063.86176246640 -0.000004897147 -1063.86187784071 -0.000115374314 -1063.86187796646 -0.000000125749 -1063.86187794741 0.000000019048 -1063.86187799978 -0.000000052370 -1063.86187801226 -0.000000012478 -1063.86187801254 -0.000000000286 -1063.86187801265 -0.000000000106 -1063.86187801265 -0.000000000003 -1063.86187801265 0.000000000005 -1063.86187801 19 1.061878239952e+03 -3.518135655930e+03 8.929741435059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18824844e+00 8.71605993e-01 -3.68868141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 8 8 6 6 6 1 1 1 1 1 1 -0.015848345 0.069064139 0.051551557 -0.090318558 0.072300677 -0.133125978 0.041756771 -0.006470557 -0.054509516 0.005783456 -0.145078397 0.134472447 0.030942252 -0.001064140 -0.005687325 0.023377067 0.021997455 -0.007719951 0.005145945 -0.008938114 0.007627026 -0.001708095 0.001456878 0.010339448 -0.001279262 -0.004777279 -0.001755533 -0.001303245 -0.003506156 -0.000102308 -0.003337227 0.002266237 0.001711527 0.000771227 -0.000950920 -0.003338962 0.006018015 0.003700179 0.000537568 0.145078397 0.046736497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.93092387417 -1063.93099002407 -0.000066149900 -1063.93090934454 0.000080679529 -1063.93098893844 -0.000079593907 -1063.93099887694 -0.000009938501 -1063.93099913603 -0.000000259082 -1063.93106541722 -0.000066281191 -1063.93106550689 -0.000000089671 -1063.93106427673 0.000001230156 -1063.93106557797 -0.000001301240 -1063.93106561390 -0.000000035930 -1063.93106561531 -0.000000001408 -1063.93106561614 -0.000000000829 -1063.93106561616 -0.000000000021 -1063.93106561616 -0.000000000005 -1063.93106562 15 1.060490040540e+03 -3.453980320766e+03 8.621412111541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.245805 -88.104635 -18.811738 -18.799871 -9.988515 -9.952560 -9.900718 -7.839121 -7.703886 -5.860305 -5.857471 -5.852860 -5.726990 -5.724200 -5.712430 -0.969984 -0.925794 -0.744892 -0.698827 -0.645450 -0.587759 -0.540282 -0.455787 -0.440889 -0.425333 -0.396268 -0.384067 -0.372448 -0.351869 -0.344586 -0.321763 -0.318300 -0.270350 -0.258822 -0.241266 -0.217894 -0.148914 -0.112442 -0.029406 -0.009693 0.070814 0.092876 0.106151 0.111763 0.132757 0.157275 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-0.00643 -0.02574 -0.03123 -0.02674 -0.53898 -0.23678 -0.35752 0.58823 0.01904 -0.74995 -1.55208 -0.93586 1.16498 -0.40295 0.02459 -0.27344 -0.30030 -0.06219 0.27489 0.60259 0.08646 0.30808 0.51092 -0.09423 0.21323 -0.53066 -0.31310 -0.19734 -0.03635 -0.34645 -0.35303 0.31223 -0.23735 -0.38803 -0.41543 0.22159 -0.10921 1.32058 0.75236 -1.15536 0.54869 2.10201 -0.03695 0.14919 0.20829 -0.30549 -0.31470 -0.05792 -0.09817 0.01134 0.04586 0.02736 -0.02836 -0.12835 0.02441 -0.06728 0.08980 -0.12996 -0.00993 -0.02374 -0.02477 0.00488 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74115 1.22719 0.97950 1.00784 1.09156 0.89889 1.79482 1.79813 1.79891 0.21229 0.21220 0.21209 0.64152 0.67369 0.68662 0.55934 0.72532 0.71455 0.74139 1.22681 0.98379 1.00225 1.19949 0.78172 1.79529 1.79370 1.79503 0.21116 0.21091 0.21089 0.65194 0.63823 0.65281 0.55101 0.36255 0.46140 1.13272 0.85903 0.97024 0.94532 0.94934 1.27628 1.07443 0.28923 0.49217 0.41419 1.13290 0.85889 0.98713 1.02050 1.20370 0.95879 1.07924 0.49042 0.34345 0.42212 1.17455 0.81407 0.75420 0.51075 0.78027 0.84709 0.88429 0.09710 0.04059 0.14447 1.17437 0.81419 0.72114 0.78377 0.83406 0.90241 0.90131 0.17333 0.15417 0.22713 1.17422 0.81439 0.72567 0.68125 0.91869 0.89916 0.90546 0.18093 0.16833 0.17399 0.51056 0.23919 0.50317 0.22242 0.50974 0.19978 0.50475 0.24516 0.50686 0.24622 0.50751 0.28320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C H H H H H H 0.024392 0.729622 -0.402960 -0.497144 -0.047381 -0.685891 -0.642087 0.250249 0.274404 0.290482 0.250093 0.246927 0.209295 0.00000 9.83548557e-01 9.17481499e-01 -3.65606008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4999 2.3320 -0.9293 3.5428 -50.3756 -60.3729 -60.3721 0.9547 2.1959 0.3459 6.6646 -3.3327 -3.3319 0.9547 2.1959 0.3459 12.9464 1.1921 -26.2458 16.1906 -0.7320 -11.8438 4.4698 -1.2071 -15.4838 -2.0790 -541.8063 -516.8570 -287.4069 -30.3315 20.7189 -38.1087 -33.3762 20.7452 -45.2077 -184.7955 -133.4026 -129.4092 -8.1452 17.3157 -8.4229 0 -1063.9310656 9.369E-9 2.822E-4 4.9549576,-2.4777764,-2.4771812,0.7097594,1.6326045,0.2571627 C01 [X(C3H6O2S2)] 0.9835486 0.9174815 -0.365606 @ 0.000024311 0.000023002 -0.000107992 -0.000305526 -0.000714702 0.000917899 0.000237202 -0.000225101 -0.000537933 -0.000032830 0.000761525 -0.000568175 0.000193067 0.000165036 0.000393613 -0.000022729 0.000034474 0.000022956 -0.000046813 -0.000098957 0.000111730 -0.000105908 0.000044359 -0.000204083 0.000041223 -0.000037484 0.000075241 -0.000044101 0.000010383 0.000043024 0.000095210 0.000003435 -0.000134614 -0.000004296 0.000054812 -0.000001438 -0.000028811 -0.000020782 -0.000010229 132.16089999999997 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,6.1/rA:13S1SOO1CCCHHHHHH/rB:;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232159 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6O2S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.16089999999997 0 1 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,6.1/rA:13S1SOO1CCCHHHHHH/rB:;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19508.inp" -scrdir="/scratch/" chk=000232159-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232159 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000818 0.000273 0.023760 0.007305 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.045211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.4180024631 98 216 98 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,6.1/rA:13S1SOO1CCCHHHHHH/rB:;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.477312 0.000000 3.077177 1.867063 0.000000 3.320813 1.617495 2.878147 0.000000 2.828998 2.824712 1.492575 3.557221 0.000000 1.889643 3.117265 2.448912 4.117261 1.544537 0.000000 3.400523 3.384050 2.520380 3.393943 1.534740 2.603387 0.000000 3.793495 3.721773 2.027234 4.520315 1.108149 2.167680 2.183038 0.000000 2.438721 4.082103 3.418760 4.861096 2.190797 1.104276 2.786365 2.625300 0.000000 2.472900 3.514690 2.726341 4.796498 2.189154 1.100824 3.536580 2.420901 1.810194 0.000000 2.974055 3.095345 2.896289 2.784247 2.196349 2.838182 1.102694 3.110054 3.016170 3.881895 0.000000 4.295504 3.674524 2.696550 3.447589 2.172089 3.536777 1.102768 2.540783 3.831115 4.349038 1.789198 0.000000 3.958761 4.410840 3.459785 4.431557 2.176677 2.927573 1.105681 2.493395 2.688768 3.852312 1.792455 1.790074 0.000000 C3H6O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 132.16089999999997 AuxInfo=1/0/N:7,6,5,4,3,1,2/CRV:4.1,6.1/rA:13S1SOO1CCCHHHHHH/rB:;s2;s2;s3;s1s5;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;; 2.1534992 1.7405293 1.2949485 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9208 LenC2= 1869 LenP2D= 6312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.02D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1063.54839499817 -1063.56071658362 -0.012321585448 -1061.67059315377 1.890123429844 -1063.51964079020 -1.849047636430 -1063.66965040982 -0.150009619618 -1063.85909497381 -0.189444563988 -1063.90279556309 -0.043700589280 -1063.92698112489 -0.024185561805 -1063.93049668561 -0.003515560714 -1063.93103648540 -0.000539799797 -1063.93107732875 -0.000040843342 -1063.93107942320 -0.000002094451 -1063.93101570231 0.000063720890 -1063.93101540228 0.000000300029 -1063.93101494826 0.000000454018 -1063.93101578420 -0.000000835935 -1063.93101591918 -0.000000134983 -1063.93101592491 -0.000000005729 -1063.93101592607 -0.000000001160 -1063.93101592612 -0.000000000052 -1063.93101592613 -0.000000000015 -1063.93101593 21 1.060490410651e+03 -3.453981044937e+03 8.621416158970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12712255. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.31D-15 2.38D-09 XBig12= 4.99D+02 1.63D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.31D-15 2.38D-09 XBig12= 4.69D+02 6.67D+00. 39 vectors produced by pass 2 Test12= 5.31D-15 2.38D-09 XBig12= 2.82D+00 3.50D-01. 39 vectors produced by pass 3 Test12= 5.31D-15 2.38D-09 XBig12= 3.97D-03 1.82D-02. 29 vectors produced by pass 4 Test12= 5.31D-15 2.38D-09 XBig12= 1.15D-06 1.19D-04. 3 vectors produced by pass 5 Test12= 5.31D-15 2.38D-09 XBig12= 1.11D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 5.31D-15 2.38D-09 XBig12= 2.47D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 191 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.453 8.127 79.448 -6.951 4.981 58.555 297.853 92.282 224.095 -51.737 22.142 143.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.800S 2017-12-20T13:52:07.000+01:00 -88.24577 -88.10463 -18.81173 -18.79987 -9.98851 -9.95256 -9.90072 -7.83909 -7.70388 -5.86028 -5.85744 -5.85283 -5.72699 -5.72420 -5.71243 -0.96998 -0.92579 -0.74489 -0.69883 -0.64545 -0.58776 -0.54028 -0.45578 -0.44089 -0.42533 -0.39626 -0.38407 -0.37244 -0.35187 -0.34459 -0.32176 -0.31830 -0.27035 -0.25882 -0.24126 -0.21788 -0.14892 -0.11243 -0.02939 -0.00969 0.07082 0.09288 0.10615 0.11176 0.13276 0.15728 0.17123 0.18395 0.19341 0.25615 0.26260 0.27948 0.31265 0.31981 0.32562 0.35377 0.37726 0.40647 0.41550 0.46752 0.47942 0.49362 0.54651 0.57547 0.61234 0.64172 0.67399 0.70176 0.72457 0.76099 0.79747 0.83500 0.90632 0.91382 0.92676 1.01675 1.07910 1.10259 1.12237 1.17774 1.20884 1.38796 1.54344 5.00681 5.01270 5.04648 5.10802 5.13298 5.15750 7.16379 7.31076 22.43118 22.57425 22.60715 41.35799 41.43879 191.35581 191.54058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O C C C H H H H H H 0.024293 0.729803 -0.403039 -0.497207 -0.047343 -0.685842 -0.642134 0.250258 0.274401 0.290481 0.250078 0.246940 0.209310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S O O C C C 0.024293 0.729803 -0.403039 -0.497207 0.202915 -0.120960 0.064194 0.00000 1.32087982e+00 3.14284190e-02 -4.44057480e-01 9.64534396e+01 8.12668777e+00 7.94483453e+01 -6.95091878e+00 4.98061744e+00 5.85548381e+01 -17.4322 0.0033 0.0035 0.0043 3.1822 9.5268 99.0432 145.6773 191.2425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.0286 145.6629 191.2285 213.2129 253.1477 298.0140 323.6850 380.1190 427.9427 484.1490 587.9623 675.2519 773.9733 852.5413 886.3186 909.9832 999.0492 1059.8100 1110.1626 1169.9047 1230.6122 1273.5452 1311.8171 1394.8833 1420.8687 1463.4107 1472.9172 2995.9126 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